PJH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | C03 | doub | 1.22Å | 1.19Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.48Å | 1.51Å | |
| C03 | N02 | sing | 1.35Å | 1.43Å | |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | N02 | sing | 1.46Å | 1.44Å | |
| C07 | N06 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | N06 | sing | 1.32Å | 1.32Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| N02 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O10 | C03 | C04 | 123.0° | 120.0° |
| O10 | C03 | N02 | 121.9° | 120.0° |
| C08 | C09 | C04 | 117.6° | 118.3° |
| C09 | C08 | C07 | 120.0° | 119.3° |
| C09 | C08 | H6 | 120.0° | 120.4° |
| C08 | C09 | H7 | 121.2° | 120.9° |
| C09 | C04 | C03 | 122.0° | 120.6° |
| C09 | C04 | C05 | 119.2° | 118.8° |
| C04 | C09 | H7 | 121.2° | 120.8° |
| C08 | C07 | N06 | 121.1° | 121.0° |
| C08 | C07 | H5 | 119.4° | 119.5° |
| C07 | C08 | H6 | 120.0° | 120.4° |
| C04 | C03 | N02 | 115.1° | 120.0° |
| C03 | C04 | C05 | 118.8° | 120.6° |
| C03 | N02 | C01 | 118.7° | 120.0° |
| C03 | N02 | H8 | 120.7° | 119.9° |
| C04 | C05 | N06 | 122.0° | 120.6° |
| C04 | C05 | H4 | 119.0° | 119.7° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C01 | N02 | H8 | 120.6° | 120.0° |
| C07 | N06 | C05 | 120.1° | 121.9° |
| N06 | C07 | H5 | 119.5° | 119.5° |
| N06 | C05 | H4 | 119.0° | 119.7° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O10 | C03 | C04 | C09 | 33.9° | 0.2° |
| O10 | C03 | C04 | N02 | 178.9° | 180.0° |
| O10 | C03 | C04 | C05 | 146.3° | 180.0° |
| O10 | C03 | N02 | C01 | 0.8° | 0.0° |
| O10 | C03 | N02 | H8 | 179.2° | 180.0° |
| C08 | C09 | C04 | H7 | 180.0° | 180.0° |
| C09 | C08 | C07 | H6 | 180.0° | 179.7° |
| C08 | C09 | C04 | C03 | 179.8° | 180.0° |
| C08 | C09 | C04 | C05 | 0.4° | 0.3° |
| C09 | C08 | C07 | N06 | 0.0° | 0.2° |
| C09 | C08 | C07 | H5 | 180.0° | 180.0° |
| C04 | C09 | C08 | C07 | 0.3° | 0.0° |
| C09 | C04 | C03 | C05 | 179.8° | 179.8° |
| C09 | C04 | C03 | N02 | 147.1° | 179.7° |
| C09 | C04 | C05 | N06 | 0.4° | 0.2° |
| C09 | C04 | C05 | H4 | 179.6° | 179.7° |
| C04 | C09 | C08 | H6 | 179.7° | 179.7° |
| C08 | C07 | N06 | H5 | 180.0° | 179.7° |
| C08 | C07 | N06 | C05 | 0.0° | 0.3° |
| C07 | C08 | C09 | H7 | 179.7° | 180.0° |
| C04 | C03 | N02 | C01 | 179.7° | 180.0° |
| C03 | C04 | C05 | N06 | 179.8° | 180.0° |
| C03 | C04 | C05 | H4 | 0.1° | 0.1° |
| C03 | C04 | C09 | H7 | 0.2° | 0.0° |
| C04 | C03 | N02 | H8 | 0.3° | 0.0° |
| N02 | C03 | C04 | C05 | 32.6° | 0.1° |
| C03 | N02 | C01 | H8 | 180.0° | 180.0° |
| C03 | N02 | C01 | H1 | 180.0° | 180.0° |
| C03 | N02 | C01 | H2 | 60.0° | 60.0° |
| C03 | N02 | C01 | H3 | 60.0° | 60.0° |
| C04 | C05 | N06 | C07 | 0.1° | 0.1° |
| C04 | C05 | N06 | H4 | 180.0° | 179.9° |
| C05 | C04 | C09 | H7 | 179.5° | 179.8° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C07 | N06 | C05 | H4 | 179.9° | 180.0° |
| N06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C05 | N06 | C07 | H5 | 180.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H1 | C01 | N02 | H8 | 0.0° | 0.0° |
| H2 | C01 | N02 | H8 | 120.0° | 120.0° |
| H3 | C01 | N02 | H8 | 120.0° | 120.0° |
| H5 | C07 | C08 | H6 | 0.0° | 0.3° |
| H6 | C08 | C09 | H7 | 0.3° | 0.3° |
